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  1. Article ; Online: A New Workflow for Drug Metabolite Profiling by Utilizing Advanced Tribrid Mass Spectrometry and Data-Processing Techniques.

    Ruan, Qian / Comstock, Kate

    Journal of the American Society for Mass Spectrometry

    2021  Volume 32, Issue 8, Page(s) 2050–2061

    Abstract: Drug metabolite profiling utilizes liquid chromatography with tandem mass spectrometry (LC/MS/MS) to acquire ample information for metabolite identification and structural elucidation. However, there are still challenges in detecting and characterizing ... ...

    Abstract Drug metabolite profiling utilizes liquid chromatography with tandem mass spectrometry (LC/MS/MS) to acquire ample information for metabolite identification and structural elucidation. However, there are still challenges in detecting and characterizing all potential metabolites that can be masked by a high biological background, especially the unknown and uncommon ones. In this work, a novel metabolite profiling workflow was established on a platform using a state-of-the-art tribrid high-resolution mass spectrometry (HRMS) system. Primarily, an instrumental method was developed based on the novel design of the tribrid system that facilitates in-depth MS
    MeSH term(s) Acetates/metabolism ; Acetates/pharmacokinetics ; Buspirone/metabolism ; Buspirone/pharmacokinetics ; Chromatography, Liquid/methods ; Cyclopropanes/metabolism ; Cyclopropanes/pharmacokinetics ; Data Mining ; Electronic Data Processing/methods ; Equipment Design ; Metabolomics/methods ; Microsomes, Liver/drug effects ; Pharmaceutical Preparations/analysis ; Pharmaceutical Preparations/metabolism ; Quinolines/metabolism ; Quinolines/pharmacokinetics ; Sulfides/metabolism ; Sulfides/pharmacokinetics ; Tandem Mass Spectrometry/instrumentation ; Tandem Mass Spectrometry/methods ; Ticlopidine/metabolism ; Ticlopidine/pharmacokinetics ; Timolol/metabolism ; Timolol/pharmacokinetics ; Workflow
    Chemical Substances Acetates ; Cyclopropanes ; Pharmaceutical Preparations ; Quinolines ; Sulfides ; Timolol (817W3C6175) ; montelukast (MHM278SD3E) ; Ticlopidine (OM90ZUW7M1) ; Buspirone (TK65WKS8HL)
    Language English
    Publishing date 2021-05-17
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1073671-2
    ISSN 1879-1123 ; 1044-0305
    ISSN (online) 1879-1123
    ISSN 1044-0305
    DOI 10.1021/jasms.0c00436
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 4618: Show issues Location:
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    Zs.MO 241: Show issues

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  2. Article ; Online: Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS

    Luo, Ruben Yiqi / Comstock, Kate / Ding, Caroline / Wu, Alan H B / Lynch, Kara L

    Journal of mass spectrometry and advances in the clinical lab

    2023  Volume 30, Page(s) 38–44

    Abstract: Background: Liquid chromatography-high-resolution mass spectrometry (LC-HR-MS) has emerged as a powerful analytical technology for compound screening in clinical toxicology. To evaluate the potential of LC-HR-MS: Methods: To test the performance of ... ...

    Abstract Background: Liquid chromatography-high-resolution mass spectrometry (LC-HR-MS) has emerged as a powerful analytical technology for compound screening in clinical toxicology. To evaluate the potential of LC-HR-MS
    Methods: To test the performance of the LC-HR-MS
    Results: The compound identification results of the 85 natural products in urine and serum samples were obtained. The match scores using both MS
    Conclusion: This study shows that in comparison to LC-HR-MS (MS
    Language English
    Publishing date 2023-09-30
    Publishing country Netherlands
    Document type Journal Article
    ISSN 2667-145X
    ISSN (online) 2667-145X
    DOI 10.1016/j.jmsacl.2023.09.002
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: HPLC-high-resolution mass spectrometry with polarity switching for increasing throughput of human in vitro cocktail drug-drug interaction assay.

    Ramanathan, Ragu / Ghosal, Anima / Ramanathan, Lakshmi / Comstock, Kate / Shen, Helen / Ramanathan, Dil

    Bioanalysis

    2018  Volume 10, Issue 9, Page(s) 659–671

    Abstract: Aim: Evaluation of HPLC-high-resolution mass spectrometry (HPLC-HRMS) full scan with polarity switching for increasing throughput of human in vitro cocktail drug-drug interaction assay.: Materials & methods: Microsomal incubates were analyzed using a ...

    Abstract Aim: Evaluation of HPLC-high-resolution mass spectrometry (HPLC-HRMS) full scan with polarity switching for increasing throughput of human in vitro cocktail drug-drug interaction assay.
    Materials & methods: Microsomal incubates were analyzed using a high resolution and high mass accuracy Q-Exactive mass spectrometer to collect integrated qualitative and quantitative (qual/quant) data.
    Results: Within assay, positive-to-negative polarity switching HPLC-HRMS method allowed quantification of eight and two probe compounds in the positive and negative ionization modes, respectively, while monitoring for LOR and its metabolites.
    Conclusion: LOR-inhibited CYP2C19 and showed higher activity for CYP2D6, CYP2E1 and CYP3A4. Overall, LC-HRMS-based nontargeted full scan quantitation allowed to improve the throughput of the in vitro cocktail drug-drug interaction assay.
    MeSH term(s) Administration, Oral ; Chromatography, High Pressure Liquid/methods ; Cytochrome P-450 Enzyme Inhibitors/administration & dosage ; Cytochrome P-450 Enzyme System/metabolism ; Data Accuracy ; Drug Evaluation, Preclinical ; Drug Interactions ; High-Throughput Screening Assays/methods ; Humans ; Loratadine/administration & dosage ; Mass Spectrometry/methods ; Microsomes, Liver/drug effects ; Microsomes, Liver/enzymology ; Reference Standards
    Chemical Substances Cytochrome P-450 Enzyme Inhibitors ; Loratadine (7AJO3BO7QN) ; Cytochrome P-450 Enzyme System (9035-51-2)
    Language English
    Publishing date 2018-05-11
    Publishing country England
    Document type Evaluation Studies ; Journal Article
    ISSN 1757-6199
    ISSN (online) 1757-6199
    DOI 10.4155/bio-2018-0019
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Dissociating antibacterial from ototoxic effects of gentamicin C-subtypes.

    O'Sullivan, Mary E / Song, Yohan / Greenhouse, Robert / Lin, Randy / Perez, Adela / Atkinson, Patrick J / MacDonald, Jacob P / Siddiqui, Zehra / Lagasca, Dennis / Comstock, Kate / Huth, Markus E / Cheng, Alan G / Ricci, Anthony J

    Proceedings of the National Academy of Sciences of the United States of America

    2020  Volume 117, Issue 51, Page(s) 32423–32432

    Abstract: Gentamicin is a potent broad-spectrum aminoglycoside antibiotic whose use is hampered by ototoxic side-effects. Hospital gentamicin is a mixture of five gentamicin C-subtypes and several impurities of various ranges of nonexact concentrations. We ... ...

    Abstract Gentamicin is a potent broad-spectrum aminoglycoside antibiotic whose use is hampered by ototoxic side-effects. Hospital gentamicin is a mixture of five gentamicin C-subtypes and several impurities of various ranges of nonexact concentrations. We developed a purification strategy enabling assaying of individual C-subtypes and impurities for ototoxicity and antimicrobial activity. We found that C-subtypes displayed broad and potent in vitro antimicrobial activities comparable to the hospital gentamicin mixture. In contrast, they showed different degrees of ototoxicity in cochlear explants, with gentamicin C2b being the least and gentamicin C2 the most ototoxic. Structure-activity relationships identified sites in the C4'-C6' region on ring I that reduced ototoxicity while preserving antimicrobial activity, thus identifying targets for future drug design and mechanisms for hair cell toxicity. Structure-activity relationship data suggested and electrophysiological data showed that the C-subtypes both bind and permeate the hair cell mechanotransducer channel, with the stronger the binding the less ototoxic the compound. Finally, both individual and reformulated mixtures of C-subtypes demonstrated decreased ototoxicity while maintaining antimicrobial activity, thereby serving as a proof-of-concept of drug reformulation to minimizing ototoxicity of gentamicin in patients.
    MeSH term(s) Animals ; Anti-Bacterial Agents/adverse effects ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/isolation & purification ; Anti-Bacterial Agents/pharmacology ; Cochlea/cytology ; Cochlea/drug effects ; Drug Contamination ; Gentamicins/adverse effects ; Gentamicins/chemistry ; Gentamicins/isolation & purification ; Gentamicins/pharmacology ; Hair Cells, Auditory/drug effects ; Hospitals ; Ion Channels/metabolism ; Mechanotransduction, Cellular/drug effects ; Microbial Sensitivity Tests ; Rats, Sprague-Dawley ; Sisomicin/pharmacology ; Structure-Activity Relationship
    Chemical Substances Anti-Bacterial Agents ; Gentamicins ; Ion Channels ; gentamicin C (11097-82-8) ; Sisomicin (X55XSL74YQ)
    Language English
    Publishing date 2020-12-07
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
    ZDB-ID 209104-5
    ISSN 1091-6490 ; 0027-8424
    ISSN (online) 1091-6490
    ISSN 0027-8424
    DOI 10.1073/pnas.2013065117
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 1148: Show issues Location:
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  5. Article ; Online: Large-Scale Assessment of Extractables and Leachables in Single-Use Bags for Biomanufacturing.

    Dorival-García, Noemí / Carillo, Sara / Ta, Christine / Roberts, Dominic / Comstock, Kate / Lofthouse, Simon / Ciceri, Elena / D'Silva, Kyle / Kierans, Gerald / Kaisermayer, Christian / Lindeberg, Anna / Bones, Jonathan

    Analytical chemistry

    2018  Volume 90, Issue 15, Page(s) 9006–9015

    Abstract: Single-use technologies (SUTs) are widely used during biopharmaceutical manufacture as disposable bioreactors or media and buffer storage bags. Despite their advantages, the risk of release of extractable and leachable (E&Ls) substances is considered an ... ...

    Abstract Single-use technologies (SUTs) are widely used during biopharmaceutical manufacture as disposable bioreactors or media and buffer storage bags. Despite their advantages, the risk of release of extractable and leachable (E&Ls) substances is considered an important drawback in adopting disposables in the biomanufacturing process. E&Ls may detrimentally affect cell viability or productivity or may persist during purification and present a risk to the patient if remaining in the final drug product. In this study, 34 plastic films from single-use bags (SUBs) for cell cultivation were extracted with selected solvents that represent reasonable worst-case conditions for most typical biomanufacturing applications. SUBs were incubated at small-scale under accelerated-aging conditions that represented standard operational conditions of use. Leachables analysis was performed following dispersive liquid-liquid microextraction (DLLME) for analyte preconcentration and removal of matrix interference. Resulting extracts were characterized by GC-headspace for volatiles, high resolution GC-Orbitrap-MS/MS for semivolatiles, high resolution LC-Orbitrap-MS/MS for nonvolatiles, and ICP-MS for trace elemental analysis. Multivariate statistical analysis of the analytical data revealed significant correlations between the type and concentration of compounds and bags features including brand, manufacturing date and polymer type. The analytical data demonstrates that, over recent years, the nature of E&Ls has been altered due to the implementation of manufacturing changes and new types of polymers and may change further with the future advent of regulations that will limit or ban the use of certain raw materials and additives. The broad E&L database generated herein facilitates toxicological assessments from a biomanufacturing standpoint and provides practical guidelines for confident determination of E&Ls to enable screening and elimination of nonsatisfactory films for single use bioprocessing.
    MeSH term(s) Biological Products/chemistry ; Chromatography, Liquid/instrumentation ; Chromatography, Liquid/methods ; Drug Contamination/prevention & control ; Drug Packaging/instrumentation ; Drug Packaging/methods ; Equipment Design ; Gas Chromatography-Mass Spectrometry/instrumentation ; Gas Chromatography-Mass Spectrometry/methods ; Humans ; Liquid Phase Microextraction/instrumentation ; Liquid Phase Microextraction/methods ; Mass Spectrometry/instrumentation ; Mass Spectrometry/methods ; Plastics/analysis ; Solvents/analysis ; Tandem Mass Spectrometry/instrumentation ; Tandem Mass Spectrometry/methods ; Volatile Organic Compounds/analysis
    Chemical Substances Biological Products ; Plastics ; Solvents ; Volatile Organic Compounds
    Language English
    Publishing date 2018-07-13
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1508-8
    ISSN 1520-6882 ; 0003-2700
    ISSN (online) 1520-6882
    ISSN 0003-2700
    DOI 10.1021/acs.analchem.8b01208
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 4033: Show issues Location:
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  6. Article ; Online: Isolation and identification of ester impurities in RG7128, an HCV polymerase inhibitor.

    Chow, Justin / Liu, Yanzhou / Comstock, Kate / Brandl, Michael / Lin, Fangling / Li, Fujun / Sarma, Keshab / Alfredson, Tom

    Journal of pharmaceutical and biomedical analysis

    2010  Volume 53, Issue 3, Page(s) 710–716

    Abstract: RG7128 is a di-ester prodrug of a cytidine analog for the treatment of hepatitis C virus (HCV) infection. The structures of nine low level impurities (0.05-0.10%) in RG7128 drug substance were elucidated. The majority of the impurities were formed during ...

    Abstract RG7128 is a di-ester prodrug of a cytidine analog for the treatment of hepatitis C virus (HCV) infection. The structures of nine low level impurities (0.05-0.10%) in RG7128 drug substance were elucidated. The majority of the impurities were formed during the synthesis of the prodrug from the parent drug. Structural elucidations of the impurities were achieved either by enrichment of the impurities using preparative chromatography followed by spectroscopic techniques or by confirmation with a reference sample. Heart-cut and recycle chromatographic techniques were applied to purify closely eluting isomers of RG7128.
    MeSH term(s) Antiviral Agents/analysis ; Chromatography, High Pressure Liquid ; Deoxycytidine/analogs & derivatives ; Deoxycytidine/analysis ; Drug Contamination ; Esters/analysis ; Hepatitis C/drug therapy ; Magnetic Resonance Spectroscopy ; RNA Replicase/antagonists & inhibitors ; Spectrometry, Mass, Electrospray Ionization
    Chemical Substances 2'-fluoro-2'-methyl-3',5'-diisobutyryldeoxycytidine ; Antiviral Agents ; Esters ; Deoxycytidine (0W860991D6) ; RNA Replicase (EC 2.7.7.48)
    Language English
    Publishing date 2010-11-02
    Publishing country England
    Document type Journal Article
    ZDB-ID 604917-5
    ISSN 1873-264X ; 0731-7085
    ISSN (online) 1873-264X
    ISSN 0731-7085
    DOI 10.1016/j.jpba.2010.04.003
    Database MEDical Literature Analysis and Retrieval System OnLINE

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